# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/951656c5-728b-4757-ad2d-909bb7407c9b/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for BaCeN2 / P6_3/mmc (194) / materials id 4887](https://mdr.nims.go.jp/datasets/5b525720-5503-4f42-90d7-8c5503010909) ## Fulltext elements: [N, Ba, Ce]cutoff: 8.0pair_type: gaussianfeature_type: gtinvmodel_type: 3max_p: 2max_l: 8gtinv_order: 3gtinv_maxl: [8, 8]gtinv_sym: [0, 0]gtinv_version: 1electrostatic: 0mass: [14.01, 137.3, 140.1]n_pair_params: 11pair_params:- [1.0, 0.0]- [1.0, 0.7777777777777778]- [1.0, 1.5555555555555556]- [1.0, 2.3333333333333335]- [1.0, 3.111111111111111]- [1.0, 3.888888888888889]- [1.0, 4.666666666666667]- [1.0, 5.444444444444445]- [1.0, 6.222222222222222]- [1.0, 7.0]- [0.0, 0.0]n_type_pairs: 6type_pairs:- atom_type_pair: [0, 0] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [2, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1, 2]n_coeffs: 38511coeffs: [1.323003005229723e+01, 7.024665584213151e-01, 4.520164104803719e-02, 1.310588859245216e+03, 1.495819988757196e+03, 1.423533775017307e+03, 1.907615377938121e+05, 3.059370144214369e+05, 3.970171258193311e+03, 8.177540603837024e+02, -2.068408083251210e+04, -2.214411889435582e+05, 0.000000000000000e+00, 7.480837024572703e+01, 1.335497335362986e+05, 1.213282430781627e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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